9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene

C46H38N8O2 — CID 118249706

IUPAC9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene
SMILESCOc1ccc2ccc(C3(C#CC4(c5ccc6ccc(OC)cc6n5)c5ccc6nc([nH]c6c5)C5CCCN54)c4ccc5nc([nH]c5c4)C4CCCN43)nc2c1
InChIInChI=1S/C46H38N8O2/c1-55-31-13-7-27-9-17-41(47-35(27)25-31)45(29-11-15-33-37(23-29)51-43(49-33)39-5-3-21-53(39)45)19-20-46(42-18-10-28-8-14-32(56-2)26-36(28)48-42)30-12-16-34-38(24-30)52-44(50-34)40-6-4-22-54(40)46/h7-18,23-26,39-40H,3-6,21-22H2,1-2H3,(H,49,51)(H,50,52)
InChIKeyRJRKNLYJAVMQMK-UHFFFAOYSA-N
MW734.86 g/mol
LogP8.04
Rot. Bonds4

About 9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene

9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene (PubChem CID 118249706) has the molecular formula C46H38N8O2 and a molecular weight of 734.86 g/mol. Its IUPAC name is 9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene.

Molecular Properties

Compound Name9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene
PubChem CID118249706
Molecular FormulaC46H38N8O2
Molecular Weight734.86 g/mol
Exact Mass734.31
IUPAC Name9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene
SMILESCOc1ccc2ccc(C3(C#CC4(c5ccc6ccc(OC)cc6n5)c5ccc6nc([nH]c6c5)C5CCCN54)c4ccc5nc([nH]c5c4)C4CCCN43)nc2c1
InChIInChI=1S/C46H38N8O2/c1-55-31-13-7-27-9-17-41(47-35(27)25-31)45(29-11-15-33-37(23-29)51-43(49-33)39-5-3-21-53(39)45)19-20-46(42-18-10-28-8-14-32(56-2)26-36(28)48-42)30-12-16-34-38(24-30)52-44(50-34)40-6-4-22-54(40)46/h7-18,23-26,39-40H,3-6,21-22H2,1-2H3,(H,49,51)(H,50,52)
InChIKeyRJRKNLYJAVMQMK-UHFFFAOYSA-N
XLogP8.04
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene?
The IUPAC name of 9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene (CID 118249706) is 9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene.
What is the SMILES notation for 9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene?
The canonical SMILES for 9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene is COc1ccc2ccc(C3(C#CC4(c5ccc6ccc(OC)cc6n5)c5ccc6nc([nH]c6c5)C5CCCN54)c4ccc5nc([nH]c5c4)C4CCCN43)nc2c1.
What is the InChIKey of 9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene?
The InChIKey is RJRKNLYJAVMQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N8O2/c1-55-31-13-7-27-9-17-41(47-35(27)25-31)45(29-11-15-33-37(23-29)51-43(49-33)39-5-3-21-53(39)45)19-20-46(42-18-10-28-8-14-32(56-2)26-36(28)48-42)30-12-16-34-38(24-30)52-44(50-34)40-6-4-22-54(40)46/h7-18,23-26,39-40H,3-6,21-22H2,1-2H3,(H,49,51)(H,50,52).
What are the key properties of 9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene?
9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene has a molecular weight of 734.86 g/mol, XLogP of 8.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(7-methoxyquinolin-2-yl)-9-[2-[9-(7-methoxyquinolin-2-yl)-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraen-9-yl]ethynyl]-2,8,15-triazatetracyclo[8.3.1.13,13.04,8]pentadeca-1(13),3(15),10(14),11-tetraene is sourced from PubChem (CID 118249706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).